Chemoinformaics analysis of Gmelanone.
Molecular Weight | 368.341 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 30 |
Exact Molecular Weight | 368.09 | nRing | 6 |
Solubility: LogS | -4.538 | nHRing | 4 |
Solubility: LogP | 2.399 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 49.6827 |
nHD | 0 | BPOL | 27.3353 |
QED | 0.805 |
Synth | 4.629 |
Natural Product Likeliness | 0.887 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.184 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.989 |
MDCK | 0.000044 |
BBB | 0.096 |
PPB | 0.964963 |
VDSS | 0.9 |
FU | 0.0236484 |
CYP1A2-inh | 0.716 |
CYP1A2-sub | 0.711 |
CYP2c19-inh | 0.933 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.685 |
CYP2d6-inh | 0.968 |
CYP2d6-sub | 0.762 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.904 |
CL | 15.137 |
T12 | 0.144 |
hERG | 0.07 |
Ames | 0.925 |
ROA | 0.403 |
SkinSen | 0.241 |
Carcinogencity | 0.919 |
EI | 0.068 |
Respiratory | 0.054 |
NR-Aromatase | 0.569 |
Antiviral | Yes |
Prediction | 0.811809 |